CID 122497020

Prt543

Structural Information

Molecular Formula
C17H17ClN4O4
SMILES
C1=CC(=CC=C1[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)O)O)O)Cl
InChI
InChI=1S/C17H17ClN4O4/c18-9-3-1-8(2-4-9)11(23)14-12(24)13(25)17(26-14)22-6-5-10-15(19)20-7-21-16(10)22/h1-7,11-14,17,23-25H,(H2,19,20,21)/t11-,12+,13-,14-,17-/m1/s1
InChIKey
ITEKIFMGFZAFPM-QFRSUPTLSA-N
Compound name
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

376.09384 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.10112 184.7
[M+Na]+ 399.08306 197.2
[M+NH4]+ 394.12766 190.2
[M+K]+ 415.05700 196.9
[M-H]- 375.08656 188.6
[M+Na-2H]- 397.06851 188.6
[M]+ 376.09329 187.6
[M]- 376.09439 187.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe